yqshao/tame repository overview

⁠TAME: Trajectory Analysis Made Easy

⁠Introduction

This is a work in progress set of tools to post process MD trajectories, mainly aiming for calculating transport properties of electrolyte systems.

⁠Installation

with pip

   pip install git+https://github.com/Teoroo-CMC/tame.git

with singularity

   singularity build (--remote) tame.sif docker:yqshao/tame:latest

⁠Using a recipe

Recipes are organzied in subcommands of the mdppp command, for example, the following command computes the Green-Kubo conductivity taking element 1 and 2 as cation and anion species:

tame diff mcd traj.dump --seg 5000 --dt 5 --tag '1 1,1'